methyl 3-(3,4-dihydroxyphenyl)-2-methoxyprop-2-enoate

C11H12O5 — CID 54517495

IUPACmethyl 3-(3,4-dihydroxyphenyl)-2-methoxyprop-2-enoate
SMILESCOC(=O)C(=Cc1ccc(O)c(O)c1)OC
InChIInChI=1S/C11H12O5/c1-15-10(11(14)16-2)6-7-3-4-8(12)9(13)5-7/h3-6,12-13H,1-2H3
InChIKeyUGQOEXGXRCVDBM-UHFFFAOYSA-N
MW224.21 g/mol
LogP1.26
Rot. Bonds3

About methyl 3-(3,4-dihydroxyphenyl)-2-methoxyprop-2-enoate

methyl 3-(3,4-dihydroxyphenyl)-2-methoxyprop-2-enoate (PubChem CID 54517495) has the molecular formula C11H12O5 and a molecular weight of 224.21 g/mol. Its IUPAC name is methyl 3-(3,4-dihydroxyphenyl)-2-methoxyprop-2-enoate.

Molecular Properties

Compound Namemethyl 3-(3,4-dihydroxyphenyl)-2-methoxyprop-2-enoate
PubChem CID54517495
Molecular FormulaC11H12O5
Molecular Weight224.21 g/mol
Exact Mass224.07
IUPAC Namemethyl 3-(3,4-dihydroxyphenyl)-2-methoxyprop-2-enoate
SMILESCOC(=O)C(=Cc1ccc(O)c(O)c1)OC
InChIInChI=1S/C11H12O5/c1-15-10(11(14)16-2)6-7-3-4-8(12)9(13)5-7/h3-6,12-13H,1-2H3
InChIKeyUGQOEXGXRCVDBM-UHFFFAOYSA-N
XLogP1.26
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.21
LogP ≤ 51.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(Z)-3-(3,4-dihydroxyphenyl)-N-[(E)-2-(4-hydroxyphenyl)ethenyl]-2-methoxyprop-2-enamide
CID 46232536
(2E)-2-[(3,4-dihydroxyphenyl)methylidene]-4-methoxy-4-oxobutanoic acid
CID 57390741
methyl 4-[2-[4-[2-(3,4-dihydroxyphenyl)ethenyl]phenyl]ethenyl]benzoate
CID 68977211
methyl (E)-3-(5-ethenyl-2-hydroxyphenyl)-2-methylprop-2-enoate
CID 139609247
2-[(3,4-dihydroxyphenyl)methylidene]propanediamide
CID 3422644
dimethyl 4-[2-(3,4-dihydroxyphenyl)ethenyl]benzene-1,2-dicarboxylate
CID 68979192
(Z)-3-(4-hydroxyphenyl)-2-methoxyprop-2-enoic acid
CID 15965811
(Z)-4-(3-butoxy-4-hydroxyphenyl)-3-methoxybut-3-en-2-one
CID 59574924
(E)-3-(3,4-dihydroxyphenyl)-N-methylprop-2-enamide
CID 14989749
acetic acid;3-(3,4-dihydroxyphenyl)prop-2-enoic acid
CID 159549195
4-[(E)-methoxyiminomethyl]benzene-1,2-diol
CID 135443391
(E)-3-(3,4-dihydroxyphenyl)-2-[(4-methoxyphenyl)sulfamoyl]prop-2-enamide
CID 68946939

Frequently Asked Questions

What is the IUPAC name of methyl 3-(3,4-dihydroxyphenyl)-2-methoxyprop-2-enoate?
The IUPAC name of methyl 3-(3,4-dihydroxyphenyl)-2-methoxyprop-2-enoate (CID 54517495) is methyl 3-(3,4-dihydroxyphenyl)-2-methoxyprop-2-enoate.
What is the SMILES notation for methyl 3-(3,4-dihydroxyphenyl)-2-methoxyprop-2-enoate?
The canonical SMILES for methyl 3-(3,4-dihydroxyphenyl)-2-methoxyprop-2-enoate is COC(=O)C(=Cc1ccc(O)c(O)c1)OC.
What is the InChIKey of methyl 3-(3,4-dihydroxyphenyl)-2-methoxyprop-2-enoate?
The InChIKey is UGQOEXGXRCVDBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12O5/c1-15-10(11(14)16-2)6-7-3-4-8(12)9(13)5-7/h3-6,12-13H,1-2H3.
What are the key properties of methyl 3-(3,4-dihydroxyphenyl)-2-methoxyprop-2-enoate?
methyl 3-(3,4-dihydroxyphenyl)-2-methoxyprop-2-enoate has a molecular weight of 224.21 g/mol, XLogP of 1.26, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(3,4-dihydroxyphenyl)-2-methoxyprop-2-enoate is sourced from PubChem (CID 54517495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).